sodium 2-[methyl-[(Z)-N'-phosphonocarbamimidoyl]amino]acetate

C4H9N3NaO5P — CID 138395770

IUPACsodium 2-[methyl-[(Z)-N'-phosphonocarbamimidoyl]amino]acetate
SMILESCN(CC(=O)[O-])/C(N)=N\P(=O)(O)O.[Na+]
InChIInChI=1S/C4H10N3O5P.Na/c1-7(2-3(8)9)4(5)6-13(10,11)12;/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12);/q;+1/p-1
InChIKeyZKXLDDHHUCNNBQ-UHFFFAOYSA-M
MW233.10 g/mol
LogP-5.92
Rot. Bonds3

About sodium 2-[methyl-[(Z)-N'-phosphonocarbamimidoyl]amino]acetate

sodium 2-[methyl-[(Z)-N'-phosphonocarbamimidoyl]amino]acetate (PubChem CID 138395770) has the molecular formula C4H9N3NaO5P and a molecular weight of 233.10 g/mol. Its IUPAC name is sodium 2-[methyl-[(Z)-N'-phosphonocarbamimidoyl]amino]acetate.

Molecular Properties

Compound Namesodium 2-[methyl-[(Z)-N'-phosphonocarbamimidoyl]amino]acetate
PubChem CID138395770
Molecular FormulaC4H9N3NaO5P
Molecular Weight233.10 g/mol
Exact Mass233.02
IUPAC Namesodium 2-[methyl-[(Z)-N'-phosphonocarbamimidoyl]amino]acetate
SMILESCN(CC(=O)[O-])/C(N)=N\P(=O)(O)O.[Na+]
InChIInChI=1S/C4H10N3O5P.Na/c1-7(2-3(8)9)4(5)6-13(10,11)12;/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12);/q;+1/p-1
InChIKeyZKXLDDHHUCNNBQ-UHFFFAOYSA-M
XLogP-5.92
TPSA139.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.10
LogP ≤ 5-5.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze sodium 2-[methyl-[(Z)-N'-phosphonocarbamimidoyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetate;hexahydrate
CID 127255859
sodium;2-[methyl-(N'-phosphonocarbamimidoyl)amino]acetate;hexahydrate
CID 135742694
dipotassium;2-[methyl-[(Z)-N'-phosphonocarbamimidoyl]amino]acetate
CID 20844331
2-[methyl-(N'-phosphonocarbamimidoyl)amino]acetic acid;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173060806
sodium 2-(dimethylamino)acetate
CID 23695761
sodium 2-[methyl(sulfidocarbothioyl)amino]acetate
CID 102587922
disodium;2-[dodecanoyl(methyl)amino]acetate;fluoro(hydroxy)phosphinate
CID 172550095
2-[(2-azaniumylacetyl)-methylamino]acetate
CID 6995175
sodium 2-phosphonoacetate
CID 70692044
disodium;guanidine;diacetate
CID 172858856
disodium;dihydrogen phosphate;acetate
CID 86638819
disodium;bis(2-[carbamimidoyl(methyl)amino]acetic acid);hydrogen phosphate
CID 175418807

Frequently Asked Questions

What is the IUPAC name of sodium 2-[methyl-[(Z)-N'-phosphonocarbamimidoyl]amino]acetate?
The IUPAC name of sodium 2-[methyl-[(Z)-N'-phosphonocarbamimidoyl]amino]acetate (CID 138395770) is sodium 2-[methyl-[(Z)-N'-phosphonocarbamimidoyl]amino]acetate.
What is the SMILES notation for sodium 2-[methyl-[(Z)-N'-phosphonocarbamimidoyl]amino]acetate?
The canonical SMILES for sodium 2-[methyl-[(Z)-N'-phosphonocarbamimidoyl]amino]acetate is CN(CC(=O)[O-])/C(N)=N\P(=O)(O)O.[Na+].
What is the InChIKey of sodium 2-[methyl-[(Z)-N'-phosphonocarbamimidoyl]amino]acetate?
The InChIKey is ZKXLDDHHUCNNBQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10N3O5P.Na/c1-7(2-3(8)9)4(5)6-13(10,11)12;/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12);/q;+1/p-1.
What are the key properties of sodium 2-[methyl-[(Z)-N'-phosphonocarbamimidoyl]amino]acetate?
sodium 2-[methyl-[(Z)-N'-phosphonocarbamimidoyl]amino]acetate has a molecular weight of 233.10 g/mol, XLogP of -5.92, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[methyl-[(Z)-N'-phosphonocarbamimidoyl]amino]acetate is sourced from PubChem (CID 138395770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).